3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione

C26H20F3N4O3+ — CID 156591373

About 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione

3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 156591373) has the molecular formula C26H20F3N4O3+ and a molecular weight of 493.47 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
• PubChem CID: 156591373
• Molecular Formula: C26H20F3N4O3+
• Molecular Weight: 493.47 g/mol
• Exact Mass: 493.15
• IUPAC Name: 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
• SMILES: Cc1ccc(C)c(N2C(=O)C3C=CC=CC3=[N+](Cc3nc(-c4cccc(C(F)(F)F)c4)no3)C2=O)c1
• InChI: InChI=1S/C26H20F3N4O3/c1-15-10-11-16(2)21(12-15)33-24(34)19-8-3-4-9-20(19)32(25(33)35)14-22-30-23(31-36-22)17-6-5-7-18(13-17)26(27,28)29/h3-13,19H,14H2,1-2H3/q+1
• InChIKey: YUASHCLMTGRHGZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 79.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.47
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?

The IUPAC name of 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione (CID 156591373) is 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione.

What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?

The canonical SMILES for 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione is Cc1ccc(C)c(N2C(=O)C3C=CC=CC3=[N+](Cc3nc(-c4cccc(C(F)(F)F)c4)no3)C2=O)c1.

What is the InChIKey of 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?

The InChIKey is YUASHCLMTGRHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N4O3/c1-15-10-11-16(2)21(12-15)33-24(34)19-8-3-4-9-20(19)32(25(33)35)14-22-30-23(31-36-22)17-6-5-7-18(13-17)26(27,28)29/h3-13,19H,14H2,1-2H3/q+1.

What are the key properties of 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?

3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 493.47 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 156591373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).